2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid

• ChemBase ID: 28137
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: c1(n(nnn1)c1ccccc1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C10H10N4O2S/c1-7(9(15)16)17-10-11-12-13-14(10)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)
• InChIKey: WYTWOGDSGKCFOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 2-[(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• Synonyms: 2-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid

Database IDs

• MDL Number: MFCD00436280
• PubChem SID: 160991444
• PubChem CID: 2772552

CALCULATED PROPERTIES

• Acid pKa: 3.6147048
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.17737918
• LogD (pH = 7.4): -1.2793009
• Log P: 2.058551
• Molar Refractivity: 65.9512 cm^3
• Polarizability: 24.809961 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false